REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zx0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AISITcEGSD ALLQcDGAKI HIKRANYGRR QHDVcSIGRP DNQLTDTNcL DATA SEQUENCE SQSSTSKMAE RcGGKSEcIV PASNFVFGDP cVGTYKYLDT KYScVQQQET DATA SEQUENCE ISSIIcEGSD SQLLcDRGEI RIQRANYGRR QHDVcSIGRP HQQLKNTNcL DATA SEQUENCE SQSTTSKMAE RcDGKRQcIV KVSNSVFGDP cVGTYKYLDV AYTcD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.374 177.584 -0.349 0.000 1.274 1 A CA 0.000 51.752 52.037 -0.475 0.000 0.836 1 A CB 0.000 18.505 19.000 -0.825 0.000 0.831 2 I N 1.476 121.975 120.570 -0.119 0.000 2.465 2 I HA 0.607 4.779 4.170 0.003 0.000 0.291 2 I C 0.263 176.441 176.117 0.101 0.000 1.014 2 I CA -0.331 60.979 61.300 0.017 0.000 1.093 2 I CB 1.640 39.645 38.000 0.009 0.000 1.267 2 I HN 0.648 nan 8.210 nan 0.000 0.431 3 S N 7.314 123.118 115.700 0.174 0.000 2.498 3 S HA 0.683 5.155 4.470 0.003 0.000 0.317 3 S C -0.852 173.818 174.600 0.117 0.000 1.090 3 S CA -0.575 57.723 58.200 0.164 0.000 1.089 3 S CB 0.670 63.997 63.200 0.210 0.000 0.997 3 S HN 0.342 nan 8.310 nan 0.000 0.470 4 I N 4.699 125.321 120.570 0.085 0.000 2.389 4 I HA 0.376 4.548 4.170 0.003 0.000 0.288 4 I C -0.219 175.944 176.117 0.077 0.000 0.999 4 I CA -0.362 60.981 61.300 0.072 0.000 1.129 4 I CB 1.239 39.242 38.000 0.005 0.000 1.288 4 I HN 0.543 nan 8.210 nan 0.000 0.444 5 T N 4.817 119.439 114.554 0.114 0.000 2.840 5 T HA 0.327 4.679 4.350 0.003 0.000 0.287 5 T C -0.086 174.700 174.700 0.143 0.000 0.991 5 T CA -0.301 61.868 62.100 0.116 0.000 0.964 5 T CB 1.153 70.093 68.868 0.119 0.000 0.954 5 T HN 0.534 nan 8.240 nan 0.000 0.438 6 c N 2.787 121.462 118.600 0.125 0.000 2.652 6 c HA 0.243 4.815 4.570 0.003 0.000 0.412 6 c C 1.320 175.461 174.090 0.085 0.000 1.294 6 c CA -0.713 55.692 56.329 0.127 0.000 2.127 6 c CB -0.488 42.158 42.510 0.227 0.000 2.691 6 c HN 0.890 nan 8.230 nan 0.000 0.615 7 E N 0.614 120.733 120.200 -0.134 0.000 2.529 7 E HA 0.271 4.623 4.350 0.003 0.000 0.259 7 E C 1.228 177.908 176.600 0.134 0.000 0.966 7 E CA 1.140 57.515 56.400 -0.041 0.000 0.937 7 E CB 0.002 29.507 29.700 -0.325 0.000 0.923 7 E HN 1.037 nan 8.360 nan 0.000 0.468 8 G N 2.771 111.662 108.800 0.151 0.000 2.259 8 G HA2 -0.259 3.703 3.960 0.003 0.000 0.217 8 G HA3 -0.259 3.703 3.960 0.003 0.000 0.217 8 G C 0.315 175.282 174.900 0.111 0.000 1.001 8 G CA 0.213 45.400 45.100 0.144 0.000 0.627 8 G HN 0.695 nan 8.290 nan 0.000 0.501 9 S N -0.140 115.628 115.700 0.114 0.000 2.748 9 S HA 0.675 5.146 4.470 0.003 0.000 0.299 9 S C -1.161 173.488 174.600 0.082 0.000 1.119 9 S CA -0.164 58.089 58.200 0.090 0.000 0.997 9 S CB 1.316 64.572 63.200 0.092 0.000 1.223 9 S HN 0.234 nan 8.310 nan 0.000 0.541 10 D N 0.889 121.329 120.400 0.067 0.000 2.481 10 D HA 0.556 5.197 4.640 0.003 0.000 0.244 10 D C -0.814 175.524 176.300 0.063 0.000 1.057 10 D CA -0.252 53.784 54.000 0.060 0.000 0.848 10 D CB 1.856 42.679 40.800 0.038 0.000 1.388 10 D HN 0.626 nan 8.370 nan 0.000 0.475 11 A N 1.562 124.422 122.820 0.066 0.000 2.331 11 A HA 0.466 4.788 4.320 0.003 0.000 0.283 11 A C -0.680 176.920 177.584 0.026 0.000 1.142 11 A CA -0.397 51.675 52.037 0.058 0.000 0.812 11 A CB 0.444 19.486 19.000 0.070 0.000 1.074 11 A HN 0.373 nan 8.150 nan 0.000 0.497 12 L N 3.807 125.046 121.223 0.026 0.000 2.345 12 L HA 0.598 4.940 4.340 0.003 0.000 0.274 12 L C -1.493 175.372 176.870 -0.007 0.000 0.999 12 L CA -0.347 54.498 54.840 0.008 0.000 0.849 12 L CB 0.979 43.055 42.059 0.028 0.000 1.220 12 L HN 0.509 nan 8.230 nan 0.000 0.422 13 L N 4.850 126.009 121.223 -0.106 0.000 2.295 13 L HA 0.614 4.956 4.340 0.003 0.000 0.285 13 L C -0.214 176.584 176.870 -0.120 0.000 1.035 13 L CA 0.076 54.748 54.840 -0.279 0.000 0.806 13 L CB 1.679 43.324 42.059 -0.691 0.000 1.214 13 L HN 0.596 nan 8.230 nan 0.000 0.426 14 Q N 2.403 122.239 119.800 0.061 0.000 2.305 14 Q HA 0.578 4.919 4.340 0.003 0.000 0.271 14 Q C -1.503 174.614 176.000 0.195 0.000 1.046 14 Q CA -0.481 55.384 55.803 0.102 0.000 0.798 14 Q CB 2.585 31.378 28.738 0.092 0.000 1.286 14 Q HN 0.593 nan 8.270 nan 0.000 0.435 15 c N 2.104 120.782 118.600 0.129 0.000 2.978 15 c HA 0.182 4.754 4.570 0.003 0.000 0.274 15 c C -0.522 173.614 174.090 0.076 0.000 1.087 15 c CA -0.993 55.413 56.329 0.129 0.000 1.453 15 c CB 0.110 42.707 42.510 0.146 0.000 1.838 15 c HN 0.760 nan 8.230 nan 0.000 0.470 16 D N 1.224 121.662 120.400 0.063 0.000 2.389 16 D HA 0.386 5.028 4.640 0.003 0.000 0.263 16 D C 1.392 177.716 176.300 0.040 0.000 1.255 16 D CA 2.270 56.297 54.000 0.045 0.000 0.914 16 D CB 0.339 41.162 40.800 0.039 0.000 1.116 16 D HN 0.962 nan 8.370 nan 0.000 0.502 17 G N 2.458 111.279 108.800 0.035 0.000 2.284 17 G HA2 -0.203 3.758 3.960 0.003 0.000 0.247 17 G HA3 -0.203 3.758 3.960 0.003 0.000 0.247 17 G C 0.559 175.479 174.900 0.034 0.000 1.012 17 G CA 0.519 45.638 45.100 0.031 0.000 0.618 17 G HN 0.979 nan 8.290 nan 0.000 0.521 18 A N -0.314 122.531 122.820 0.043 0.000 2.326 18 A HA 0.855 5.176 4.320 0.003 0.000 0.303 18 A C 0.130 177.747 177.584 0.055 0.000 1.164 18 A CA -0.077 51.988 52.037 0.047 0.000 0.929 18 A CB 0.840 19.872 19.000 0.053 0.000 1.363 18 A HN 0.370 nan 8.150 nan 0.000 0.498 19 K N 0.153 120.591 120.400 0.064 0.000 2.270 19 K HA 0.533 4.855 4.320 0.003 0.000 0.255 19 K C -1.168 175.496 176.600 0.107 0.000 0.936 19 K CA -0.300 56.029 56.287 0.069 0.000 0.809 19 K CB 1.932 34.467 32.500 0.057 0.000 1.131 19 K HN 0.560 nan 8.250 nan 0.000 0.427 20 I N 2.348 122.976 120.570 0.096 0.000 2.648 20 I HA -0.040 4.131 4.170 0.003 0.000 0.284 20 I C 0.075 176.289 176.117 0.163 0.000 1.153 20 I CA 0.289 61.665 61.300 0.127 0.000 1.426 20 I CB 0.115 38.106 38.000 -0.014 0.000 1.381 20 I HN 0.563 nan 8.210 nan 0.000 0.571 21 H N 6.768 125.914 119.070 0.126 0.000 2.727 21 H HA 0.421 4.979 4.556 0.003 0.000 0.330 21 H C -0.903 174.503 175.328 0.130 0.000 0.986 21 H CA -0.765 55.340 56.048 0.095 0.000 1.251 21 H CB 0.785 30.591 29.762 0.074 0.000 1.493 21 H HN 0.323 nan 8.280 nan 0.000 0.515 22 I N 5.828 126.172 120.570 -0.376 0.000 2.396 22 I HA 0.053 4.225 4.170 0.003 0.000 0.289 22 I C 1.071 176.980 176.117 -0.345 0.000 1.056 22 I CA 0.199 61.368 61.300 -0.219 0.000 1.365 22 I CB 1.142 39.058 38.000 -0.139 0.000 1.407 22 I HN 0.818 nan 8.210 nan 0.000 0.509 23 K N 6.007 126.368 120.400 -0.065 0.000 2.202 23 K HA 0.120 4.442 4.320 0.003 0.000 0.201 23 K C 0.212 176.821 176.600 0.015 0.000 1.051 23 K CA 0.572 56.872 56.287 0.022 0.000 0.977 23 K CB 0.487 33.050 32.500 0.106 0.000 0.792 23 K HN 0.636 nan 8.250 nan 0.000 0.469 24 R N -0.930 119.583 120.500 0.022 0.000 2.664 24 R HA 0.680 5.022 4.340 0.003 0.000 0.266 24 R C -1.948 174.368 176.300 0.026 0.000 1.046 24 R CA -1.041 55.071 56.100 0.020 0.000 0.885 24 R CB 1.508 31.824 30.300 0.026 0.000 1.254 24 R HN -0.040 nan 8.270 nan 0.000 0.465 25 A N 1.392 124.217 122.820 0.009 0.000 2.566 25 A HA 0.650 4.972 4.320 0.003 0.000 0.297 25 A C -1.815 175.736 177.584 -0.054 0.000 1.059 25 A CA -0.765 51.269 52.037 -0.006 0.000 0.691 25 A CB 2.231 21.238 19.000 0.011 0.000 1.282 25 A HN 0.782 nan 8.150 nan 0.000 0.401 26 N N 0.142 118.783 118.700 -0.099 0.000 2.454 26 N HA 0.470 5.212 4.740 0.003 0.000 0.291 26 N C -1.948 173.404 175.510 -0.263 0.000 1.079 26 N CA -0.235 52.719 53.050 -0.161 0.000 0.893 26 N CB 1.236 39.641 38.487 -0.136 0.000 1.512 26 N HN 0.628 nan 8.380 nan 0.000 0.497 27 Y N 3.728 123.721 120.300 -0.512 0.000 2.385 27 Y HA 0.719 5.270 4.550 0.003 0.000 0.341 27 Y C 0.511 176.151 175.900 -0.434 0.000 0.965 27 Y CA 0.455 58.190 58.100 -0.609 0.000 1.180 27 Y CB 0.340 38.211 38.460 -0.982 0.000 1.139 27 Y HN 0.721 nan 8.280 nan 0.000 0.502 28 G N 5.086 113.326 108.800 -0.934 0.000 2.564 28 G HA2 0.224 4.186 3.960 0.003 0.000 0.139 28 G HA3 0.224 4.186 3.960 0.003 0.000 0.139 28 G C -1.757 172.607 174.900 -0.893 0.000 1.147 28 G CA -1.032 43.597 45.100 -0.784 0.000 1.031 28 G HN 0.646 nan 8.290 nan 0.000 0.482 29 R N 0.071 120.215 120.500 -0.593 0.000 2.515 29 R HA 0.658 5.000 4.340 0.003 0.000 0.278 29 R C -0.115 176.082 176.300 -0.170 0.000 1.107 29 R CA -0.586 55.245 56.100 -0.448 0.000 0.945 29 R CB 1.283 31.471 30.300 -0.187 0.000 1.219 29 R HN 0.532 nan 8.270 nan 0.000 0.434 30 R N 1.918 122.417 120.500 -0.002 0.000 2.531 30 R HA 0.229 4.570 4.340 0.003 0.000 0.316 30 R C -0.310 176.055 176.300 0.109 0.000 0.955 30 R CA -0.047 56.081 56.100 0.046 0.000 1.120 30 R CB 1.366 31.685 30.300 0.031 0.000 1.361 30 R HN 0.546 nan 8.270 nan 0.000 0.534 31 Q N -1.385 118.524 119.800 0.182 0.000 2.456 31 Q HA 0.176 4.518 4.340 0.003 0.000 0.284 31 Q C -0.477 175.619 176.000 0.160 0.000 1.061 31 Q CA -0.536 55.355 55.803 0.145 0.000 0.799 31 Q CB 2.217 31.018 28.738 0.104 0.000 1.445 31 Q HN 0.063 nan 8.270 nan 0.000 0.411 32 H N 1.133 120.235 119.070 0.054 0.000 2.372 32 H HA -0.118 4.440 4.556 0.003 0.000 0.301 32 H C 1.349 176.699 175.328 0.036 0.000 1.065 32 H CA 2.585 58.662 56.048 0.049 0.000 1.364 32 H CB 0.546 30.326 29.762 0.029 0.000 1.406 32 H HN 0.756 nan 8.280 nan 0.000 0.521 33 D N 0.316 120.757 120.400 0.068 0.000 2.149 33 D HA -0.083 4.558 4.640 0.003 0.000 0.201 33 D C 0.600 176.841 176.300 -0.098 0.000 0.972 33 D CA 0.342 54.340 54.000 -0.003 0.000 0.835 33 D CB -0.920 39.908 40.800 0.047 0.000 0.966 33 D HN 0.186 nan 8.370 nan 0.000 0.476 34 V N 1.185 120.998 119.914 -0.168 0.000 2.599 34 V HA -0.043 4.079 4.120 0.003 0.000 0.300 34 V C 1.009 176.907 176.094 -0.326 0.000 1.034 34 V CA -0.361 61.720 62.300 -0.366 0.000 1.115 34 V CB 0.172 31.526 31.823 -0.782 0.000 0.934 34 V HN 0.530 nan 8.190 nan 0.000 0.485 35 c N 4.109 122.587 118.600 -0.205 0.000 4.167 35 c HA -0.154 4.418 4.570 0.003 0.000 0.302 35 c C 1.845 176.003 174.090 0.112 0.000 1.384 35 c CA 0.928 57.264 56.329 0.011 0.000 2.041 35 c CB -2.614 39.945 42.510 0.082 0.000 1.303 35 c HN 1.179 nan 8.230 nan 0.000 0.718 36 S N -1.709 113.983 115.700 -0.012 0.000 2.511 36 S HA 0.223 4.695 4.470 0.003 0.000 0.214 36 S C 0.412 174.966 174.600 -0.077 0.000 0.997 36 S CA -0.016 58.147 58.200 -0.061 0.000 0.908 36 S CB 0.106 63.212 63.200 -0.156 0.000 0.803 36 S HN 0.683 nan 8.310 nan 0.000 0.504 37 I N 3.637 124.174 120.570 -0.055 0.000 2.821 37 I HA 0.377 4.549 4.170 0.003 0.000 0.294 37 I C 1.344 177.401 176.117 -0.100 0.000 1.210 37 I CA 1.305 62.570 61.300 -0.058 0.000 1.430 37 I CB -0.283 37.696 38.000 -0.034 0.000 1.356 37 I HN 0.572 nan 8.210 nan 0.000 0.563 38 G N 5.721 114.469 108.800 -0.087 0.000 2.168 38 G HA2 -0.243 3.719 3.960 0.003 0.000 0.257 38 G HA3 -0.243 3.719 3.960 0.003 0.000 0.257 38 G C 0.186 174.997 174.900 -0.148 0.000 0.997 38 G CA 0.037 45.076 45.100 -0.103 0.000 0.708 38 G HN 0.619 nan 8.290 nan 0.000 0.520 39 R N -0.101 120.305 120.500 -0.157 0.000 2.514 39 R HA 0.551 4.893 4.340 0.003 0.000 0.301 39 R C -2.551 173.698 176.300 -0.085 0.000 0.962 39 R CA -2.511 53.485 56.100 -0.173 0.000 0.882 39 R CB 0.486 30.646 30.300 -0.233 0.000 1.143 39 R HN 0.070 nan 8.270 nan 0.000 0.452 40 P HA 0.023 nan 4.420 nan 0.000 0.268 40 P C 0.457 177.759 177.300 0.004 0.000 1.205 40 P CA -0.148 62.941 63.100 -0.019 0.000 0.771 40 P CB 0.651 32.344 31.700 -0.012 0.000 0.858 41 D N 1.974 122.393 120.400 0.032 0.000 2.228 41 D HA -0.184 4.458 4.640 0.003 0.000 0.203 41 D C 1.253 177.600 176.300 0.078 0.000 0.988 41 D CA 1.251 55.299 54.000 0.081 0.000 0.864 41 D CB -0.243 40.615 40.800 0.096 0.000 0.928 41 D HN 0.368 nan 8.370 nan 0.000 0.469 42 N N 0.010 118.739 118.700 0.048 0.000 2.515 42 N HA -0.116 4.626 4.740 0.003 0.000 0.185 42 N C 1.025 176.561 175.510 0.044 0.000 1.109 42 N CA 0.478 53.554 53.050 0.045 0.000 0.903 42 N CB -0.480 38.026 38.487 0.032 0.000 0.969 42 N HN 0.322 nan 8.380 nan 0.000 0.450 43 Q N -0.235 119.589 119.800 0.041 0.000 2.280 43 Q HA 0.320 4.662 4.340 0.003 0.000 0.201 43 Q C 0.718 176.756 176.000 0.063 0.000 0.890 43 Q CA 0.109 55.946 55.803 0.056 0.000 0.947 43 Q CB 0.421 29.197 28.738 0.063 0.000 1.081 43 Q HN 0.388 nan 8.270 nan 0.000 0.502 44 L N -1.063 120.186 121.223 0.043 0.000 3.086 44 L HA 0.121 4.462 4.340 0.003 0.000 0.274 44 L C 1.971 178.903 176.870 0.104 0.000 1.184 44 L CA 0.245 55.092 54.840 0.012 0.000 1.002 44 L CB 0.325 42.268 42.059 -0.192 0.000 1.383 44 L HN 0.154 nan 8.230 nan 0.000 0.582 45 T N -3.781 110.837 114.554 0.107 0.000 2.857 45 T HA -0.126 4.226 4.350 0.003 0.000 0.266 45 T C 0.906 175.650 174.700 0.073 0.000 1.048 45 T CA 0.604 62.770 62.100 0.110 0.000 1.139 45 T CB -0.207 68.704 68.868 0.071 0.000 0.874 45 T HN 0.076 nan 8.240 nan 0.000 0.455 46 D N 2.899 123.324 120.400 0.042 0.000 2.359 46 D HA 0.146 4.788 4.640 0.003 0.000 0.250 46 D C 0.950 177.257 176.300 0.010 0.000 1.264 46 D CA 0.148 54.157 54.000 0.015 0.000 0.911 46 D CB 0.762 41.557 40.800 -0.009 0.000 1.056 46 D HN 0.498 nan 8.370 nan 0.000 0.499 47 T N 0.117 114.686 114.554 0.024 0.000 3.176 47 T HA 0.183 4.535 4.350 0.003 0.000 0.263 47 T C 0.595 175.296 174.700 0.001 0.000 1.021 47 T CA -0.480 61.637 62.100 0.029 0.000 0.905 47 T CB -0.038 68.868 68.868 0.064 0.000 1.057 47 T HN 0.174 nan 8.240 nan 0.000 0.558 48 N N 0.647 119.336 118.700 -0.018 0.000 2.291 48 N HA 0.157 4.899 4.740 0.003 0.000 0.244 48 N C -0.520 174.959 175.510 -0.052 0.000 1.216 48 N CA -0.276 52.758 53.050 -0.027 0.000 0.879 48 N CB 0.799 39.276 38.487 -0.015 0.000 1.167 48 N HN 0.393 nan 8.380 nan 0.000 0.515 49 c N 2.950 121.500 118.600 -0.083 0.000 2.311 49 c HA 0.357 4.928 4.570 0.003 0.000 0.357 49 c C -0.165 173.834 174.090 -0.153 0.000 1.086 49 c CA -0.405 55.851 56.329 -0.121 0.000 1.486 49 c CB -1.885 40.527 42.510 -0.163 0.000 1.974 49 c HN 0.165 nan 8.230 nan 0.000 0.508 50 L N 5.313 126.473 121.223 -0.106 0.000 2.322 50 L HA 0.428 4.770 4.340 0.003 0.000 0.281 50 L C 0.308 177.132 176.870 -0.077 0.000 1.014 50 L CA 0.320 55.102 54.840 -0.098 0.000 0.815 50 L CB 1.785 43.807 42.059 -0.061 0.000 1.247 50 L HN 0.657 nan 8.230 nan 0.000 0.421 51 S N 2.661 118.314 115.700 -0.079 0.000 2.532 51 S HA 0.203 4.675 4.470 0.003 0.000 0.318 51 S C 0.851 175.441 174.600 -0.016 0.000 1.083 51 S CA -0.556 57.625 58.200 -0.031 0.000 1.131 51 S CB 0.657 63.854 63.200 -0.006 0.000 0.973 51 S HN 0.548 nan 8.310 nan 0.000 0.468 52 Q N 2.206 122.002 119.800 -0.005 0.000 2.291 52 Q HA -0.064 4.277 4.340 0.003 0.000 0.205 52 Q C 1.964 177.973 176.000 0.016 0.000 0.970 52 Q CA 1.427 57.231 55.803 0.001 0.000 0.876 52 Q CB -0.263 28.475 28.738 0.000 0.000 0.935 52 Q HN 0.874 nan 8.270 nan 0.000 0.455 53 S N -1.039 114.681 115.700 0.033 0.000 2.528 53 S HA 0.060 4.531 4.470 0.003 0.000 0.219 53 S C 1.990 176.646 174.600 0.093 0.000 0.985 53 S CA 0.361 58.591 58.200 0.050 0.000 0.914 53 S CB 0.163 63.391 63.200 0.048 0.000 0.776 53 S HN 0.082 nan 8.310 nan 0.000 0.526 54 S N 2.443 118.206 115.700 0.105 0.000 2.365 54 S HA -0.140 4.332 4.470 0.003 0.000 0.225 54 S C 2.024 176.710 174.600 0.143 0.000 1.039 54 S CA 2.060 60.351 58.200 0.153 0.000 1.033 54 S CB -1.061 62.106 63.200 -0.055 0.000 0.887 54 S HN 0.745 nan 8.310 nan 0.000 0.447 55 T N 1.281 115.870 114.554 0.058 0.000 2.684 55 T HA -0.127 4.225 4.350 0.003 0.000 0.267 55 T C 2.130 176.850 174.700 0.034 0.000 1.036 55 T CA 1.581 63.703 62.100 0.036 0.000 1.148 55 T CB -0.532 68.342 68.868 0.010 0.000 0.863 55 T HN 0.445 nan 8.240 nan 0.000 0.436 56 S N 0.708 116.428 115.700 0.033 0.000 2.368 56 S HA -0.118 4.354 4.470 0.003 0.000 0.225 56 S C 2.011 176.620 174.600 0.015 0.000 1.030 56 S CA 1.261 59.471 58.200 0.016 0.000 0.999 56 S CB -0.209 62.998 63.200 0.011 0.000 0.844 56 S HN 0.475 nan 8.310 nan 0.000 0.459 57 K N 0.206 120.632 120.400 0.044 0.000 2.097 57 K HA -0.001 4.321 4.320 0.003 0.000 0.206 57 K C 2.274 178.877 176.600 0.004 0.000 1.049 57 K CA 1.352 57.640 56.287 0.002 0.000 0.933 57 K CB -0.178 32.316 32.500 -0.011 0.000 0.717 57 K HN 0.356 nan 8.250 nan 0.000 0.442 58 M N 0.253 119.907 119.600 0.091 0.000 2.132 58 M HA -0.050 4.432 4.480 0.003 0.000 0.263 58 M C 2.417 178.711 176.300 -0.010 0.000 1.065 58 M CA 1.305 56.642 55.300 0.061 0.000 1.122 58 M CB -0.906 31.751 32.600 0.096 0.000 1.365 58 M HN 0.166 nan 8.290 nan 0.000 0.411 59 A N 0.148 122.957 122.820 -0.019 0.000 1.902 59 A HA -0.176 4.146 4.320 0.003 0.000 0.217 59 A C 2.076 179.640 177.584 -0.033 0.000 1.181 59 A CA 1.697 53.709 52.037 -0.043 0.000 0.623 59 A CB -0.669 18.303 19.000 -0.047 0.000 0.818 59 A HN 0.564 nan 8.150 nan 0.000 0.443 60 E N -0.660 119.521 120.200 -0.031 0.000 2.077 60 E HA -0.173 4.179 4.350 0.003 0.000 0.193 60 E C 2.352 178.926 176.600 -0.044 0.000 0.989 60 E CA 1.163 57.541 56.400 -0.036 0.000 0.800 60 E CB -0.134 29.539 29.700 -0.045 0.000 0.746 60 E HN 0.545 nan 8.360 nan 0.000 0.452 61 R N -0.504 119.963 120.500 -0.055 0.000 2.093 61 R HA 0.013 4.355 4.340 0.003 0.000 0.224 61 R C 2.057 178.326 176.300 -0.052 0.000 1.101 61 R CA 1.121 57.185 56.100 -0.061 0.000 0.979 61 R CB 0.096 30.347 30.300 -0.081 0.000 0.877 61 R HN 0.235 nan 8.270 nan 0.000 0.441 62 c N -1.262 117.306 118.600 -0.054 0.000 2.628 62 c HA 0.283 4.855 4.570 0.003 0.000 0.393 62 c C 1.390 175.452 174.090 -0.046 0.000 1.328 62 c CA -0.713 55.578 56.329 -0.064 0.000 2.079 62 c CB -0.322 42.127 42.510 -0.102 0.000 2.663 62 c HN 0.498 nan 8.230 nan 0.000 0.557 63 G N 0.233 109.011 108.800 -0.036 0.000 2.138 63 G HA2 0.339 4.301 3.960 0.003 0.000 0.244 63 G HA3 0.339 4.301 3.960 0.003 0.000 0.244 63 G C 1.164 176.071 174.900 0.012 0.000 1.166 63 G CA 0.953 46.049 45.100 -0.008 0.000 0.902 63 G HN 1.394 nan 8.290 nan 0.000 0.460 64 G N 1.505 110.327 108.800 0.036 0.000 2.179 64 G HA2 -0.259 3.703 3.960 0.003 0.000 0.260 64 G HA3 -0.259 3.703 3.960 0.003 0.000 0.260 64 G C 0.511 175.424 174.900 0.022 0.000 0.977 64 G CA 0.889 46.010 45.100 0.035 0.000 0.641 64 G HN 0.870 nan 8.290 nan 0.000 0.533 65 K N -0.075 120.331 120.400 0.010 0.000 2.139 65 K HA 0.669 4.990 4.320 0.003 0.000 0.243 65 K C 0.956 177.561 176.600 0.008 0.000 0.983 65 K CA -0.214 56.074 56.287 0.002 0.000 0.890 65 K CB 1.422 33.913 32.500 -0.015 0.000 1.090 65 K HN 0.012 nan 8.250 nan 0.000 0.445 66 S N 0.098 115.804 115.700 0.010 0.000 2.486 66 S HA -0.032 4.439 4.470 0.003 0.000 0.220 66 S C 0.015 174.621 174.600 0.010 0.000 1.011 66 S CA 0.393 58.606 58.200 0.021 0.000 0.921 66 S CB 0.140 63.354 63.200 0.023 0.000 0.785 66 S HN 0.601 nan 8.310 nan 0.000 0.517 67 E N -0.720 119.474 120.200 -0.010 0.000 2.372 67 E HA 0.504 4.855 4.350 0.003 0.000 0.279 67 E C -2.012 174.562 176.600 -0.044 0.000 0.946 67 E CA -0.681 55.704 56.400 -0.025 0.000 0.769 67 E CB 2.014 31.710 29.700 -0.007 0.000 1.230 67 E HN 0.143 nan 8.360 nan 0.000 0.442 68 c N 4.901 123.460 118.600 -0.067 0.000 2.782 68 c HA 0.629 5.200 4.570 0.003 0.000 0.328 68 c C -1.474 172.582 174.090 -0.056 0.000 1.145 68 c CA -0.438 55.851 56.329 -0.067 0.000 1.358 68 c CB 0.522 42.973 42.510 -0.098 0.000 1.841 68 c HN 0.720 nan 8.230 nan 0.000 0.477 69 I N 5.705 126.253 120.570 -0.036 0.000 2.382 69 I HA 0.548 4.720 4.170 0.003 0.000 0.286 69 I C -0.710 175.397 176.117 -0.018 0.000 1.002 69 I CA -0.453 60.836 61.300 -0.020 0.000 1.135 69 I CB 1.715 39.708 38.000 -0.011 0.000 1.288 69 I HN 0.325 nan 8.210 nan 0.000 0.448 70 V N 7.796 127.710 119.914 0.000 0.000 2.482 70 V HA 0.355 4.476 4.120 0.003 0.000 0.295 70 V C -2.428 173.696 176.094 0.049 0.000 1.026 70 V CA -1.877 60.428 62.300 0.008 0.000 0.856 70 V CB 1.895 33.736 31.823 0.030 0.000 1.001 70 V HN 0.525 nan 8.190 nan 0.000 0.424 71 P HA 0.223 nan 4.420 nan 0.000 0.271 71 P C -0.317 177.052 177.300 0.115 0.000 1.220 71 P CA -0.034 63.098 63.100 0.053 0.000 0.768 71 P CB 0.731 32.446 31.700 0.025 0.000 0.848 72 A N 2.818 125.721 122.820 0.138 0.000 3.004 72 A HA 0.480 4.802 4.320 0.003 0.000 0.286 72 A C 0.302 177.936 177.584 0.084 0.000 1.632 72 A CA 0.104 52.237 52.037 0.160 0.000 1.339 72 A CB -0.993 18.132 19.000 0.209 0.000 1.136 72 A HN 0.519 nan 8.150 nan 0.000 0.577 73 S N 0.408 116.063 115.700 -0.076 0.000 2.627 73 S HA 0.422 4.893 4.470 0.003 0.000 0.283 73 S C 0.413 174.939 174.600 -0.124 0.000 1.127 73 S CA -0.871 57.317 58.200 -0.021 0.000 0.863 73 S CB 1.004 64.248 63.200 0.073 0.000 1.121 73 S HN 0.309 nan 8.310 nan 0.000 0.479 74 N N 0.438 119.195 118.700 0.094 0.000 2.223 74 N HA -0.020 4.722 4.740 0.003 0.000 0.185 74 N C 1.099 176.648 175.510 0.066 0.000 1.016 74 N CA 0.966 54.095 53.050 0.131 0.000 0.863 74 N CB -0.737 37.856 38.487 0.177 0.000 0.983 74 N HN 0.667 nan 8.380 nan 0.000 0.429 75 F N 1.413 121.329 119.950 -0.057 0.000 2.126 75 F HA -0.171 4.358 4.527 0.003 0.000 0.299 75 F C 1.967 177.669 175.800 -0.164 0.000 1.096 75 F CA 1.070 59.019 58.000 -0.086 0.000 1.255 75 F CB -0.059 38.896 39.000 -0.075 0.000 0.997 75 F HN -0.192 nan 8.300 nan 0.000 0.479 76 V N -1.091 118.685 119.914 -0.230 0.000 2.500 76 V HA -0.168 3.953 4.120 0.003 0.000 0.243 76 V C 1.622 177.304 176.094 -0.687 0.000 1.039 76 V CA 1.620 63.583 62.300 -0.563 0.000 1.053 76 V CB -0.584 30.806 31.823 -0.722 0.000 0.695 76 V HN 0.251 nan 8.190 nan 0.000 0.463 77 F N 0.083 119.857 119.950 -0.294 0.000 2.704 77 F HA 0.598 5.127 4.527 0.003 0.000 0.304 77 F C 1.347 177.094 175.800 -0.089 0.000 1.094 77 F CA 0.454 58.322 58.000 -0.220 0.000 1.275 77 F CB 0.058 38.849 39.000 -0.347 0.000 1.073 77 F HN 0.262 nan 8.300 nan 0.000 0.586 78 G N 0.785 109.625 108.800 0.066 0.000 2.756 78 G HA2 -0.179 3.783 3.960 0.003 0.000 0.678 78 G HA3 -0.179 3.783 3.960 0.003 0.000 0.678 78 G C -1.365 173.655 174.900 0.200 0.000 1.349 78 G CA -0.640 44.511 45.100 0.086 0.000 0.847 78 G HN 0.134 nan 8.290 nan 0.000 0.548 79 D N 0.858 121.348 120.400 0.150 0.000 2.472 79 D HA 0.511 5.153 4.640 0.003 0.000 0.234 79 D C -0.241 176.107 176.300 0.080 0.000 1.088 79 D CA -1.744 52.350 54.000 0.157 0.000 0.882 79 D CB 1.240 42.107 40.800 0.112 0.000 1.037 79 D HN 0.141 nan 8.370 nan 0.000 0.520 80 P HA 0.013 nan 4.420 nan 0.000 0.226 80 P C 0.238 177.518 177.300 -0.033 0.000 1.153 80 P CA 0.231 63.331 63.100 -0.001 0.000 0.777 80 P CB -0.095 31.581 31.700 -0.041 0.000 0.794 81 c N -2.288 116.283 118.600 -0.047 0.000 3.220 81 c HA 0.460 5.032 4.570 0.003 0.000 0.352 81 c C -0.230 173.844 174.090 -0.026 0.000 1.031 81 c CA -1.389 54.913 56.329 -0.045 0.000 1.338 81 c CB -0.499 41.966 42.510 -0.075 0.000 1.763 81 c HN -0.141 nan 8.230 nan 0.000 0.548 82 V N 3.644 123.558 119.914 -0.000 0.000 2.540 82 V HA 0.484 4.606 4.120 0.003 0.000 0.297 82 V C 1.587 177.690 176.094 0.016 0.000 1.024 82 V CA 2.503 64.812 62.300 0.016 0.000 1.105 82 V CB 0.399 32.236 31.823 0.023 0.000 0.938 82 V HN 1.791 nan 8.190 nan 0.000 0.482 83 G N 3.920 112.737 108.800 0.028 0.000 2.213 83 G HA2 -0.207 3.755 3.960 0.003 0.000 0.226 83 G HA3 -0.207 3.755 3.960 0.003 0.000 0.226 83 G C 0.289 175.212 174.900 0.039 0.000 0.992 83 G CA 0.034 45.154 45.100 0.034 0.000 0.632 83 G HN 0.734 nan 8.290 nan 0.000 0.511 84 T N 0.794 115.361 114.554 0.020 0.000 2.767 84 T HA 0.485 4.837 4.350 0.003 0.000 0.284 84 T C -0.413 174.306 174.700 0.032 0.000 0.973 84 T CA -0.330 61.781 62.100 0.018 0.000 0.996 84 T CB 1.581 70.427 68.868 -0.035 0.000 0.927 84 T HN 0.342 nan 8.240 nan 0.000 0.456 85 Y N 3.807 124.084 120.300 -0.037 0.000 2.496 85 Y HA 0.284 4.836 4.550 0.003 0.000 0.334 85 Y C 0.559 176.425 175.900 -0.057 0.000 1.080 85 Y CA 0.134 58.219 58.100 -0.025 0.000 1.355 85 Y CB 0.297 38.756 38.460 -0.001 0.000 1.193 85 Y HN 0.531 nan 8.280 nan 0.000 0.523 86 K N 5.181 125.204 120.400 -0.628 0.000 2.288 86 K HA 0.493 4.815 4.320 0.003 0.000 0.234 86 K C -1.688 174.579 176.600 -0.554 0.000 1.037 86 K CA -0.853 55.037 56.287 -0.663 0.000 0.914 86 K CB 1.578 33.496 32.500 -0.969 0.000 1.197 86 K HN 0.656 nan 8.250 nan 0.000 0.471 87 Y N -1.839 118.182 120.300 -0.464 0.000 2.581 87 Y HA 0.557 5.109 4.550 0.003 0.000 0.337 87 Y C -1.729 174.086 175.900 -0.142 0.000 1.108 87 Y CA -1.527 56.434 58.100 -0.231 0.000 1.033 87 Y CB 0.712 39.083 38.460 -0.149 0.000 1.318 87 Y HN 0.292 nan 8.280 nan 0.000 0.459 88 L N 3.300 124.616 121.223 0.155 0.000 2.272 88 L HA 0.544 4.885 4.340 0.003 0.000 0.289 88 L C -1.151 175.806 176.870 0.145 0.000 1.032 88 L CA -0.124 54.755 54.840 0.065 0.000 0.810 88 L CB 0.990 43.079 42.059 0.049 0.000 1.205 88 L HN 0.785 nan 8.230 nan 0.000 0.422 89 D N 3.419 123.884 120.400 0.108 0.000 2.440 89 D HA 0.418 5.060 4.640 0.003 0.000 0.239 89 D C -1.261 175.085 176.300 0.077 0.000 1.084 89 D CA -0.077 54.007 54.000 0.140 0.000 0.843 89 D CB 1.275 42.198 40.800 0.205 0.000 1.097 89 D HN 0.571 nan 8.370 nan 0.000 0.531 90 T N 3.223 117.837 114.554 0.100 0.000 2.841 90 T HA 0.388 4.740 4.350 0.003 0.000 0.283 90 T C -0.300 174.500 174.700 0.167 0.000 1.000 90 T CA -0.752 61.416 62.100 0.114 0.000 0.977 90 T CB 1.815 70.754 68.868 0.119 0.000 0.979 90 T HN 0.249 nan 8.240 nan 0.000 0.446 91 K N 2.683 123.170 120.400 0.145 0.000 2.292 91 K HA 0.606 4.928 4.320 0.003 0.000 0.257 91 K C -1.457 175.265 176.600 0.204 0.000 0.940 91 K CA -0.784 55.580 56.287 0.128 0.000 0.811 91 K CB 0.953 33.488 32.500 0.058 0.000 1.120 91 K HN 0.723 nan 8.250 nan 0.000 0.428 92 Y N -0.402 119.917 120.300 0.032 0.000 2.615 92 Y HA 0.620 5.171 4.550 0.002 0.000 0.341 92 Y C -1.055 174.885 175.900 0.067 0.000 1.089 92 Y CA -1.130 56.996 58.100 0.042 0.000 1.049 92 Y CB 1.246 39.723 38.460 0.027 0.000 1.296 92 Y HN 0.498 nan 8.280 nan 0.000 0.470 93 S N -0.007 115.812 115.700 0.197 0.000 2.638 93 S HA 0.772 5.244 4.470 0.003 0.000 0.302 93 S C -1.386 173.328 174.600 0.190 0.000 1.096 93 S CA -0.761 57.497 58.200 0.096 0.000 0.953 93 S CB 1.373 64.637 63.200 0.107 0.000 1.107 93 S HN 0.885 nan 8.310 nan 0.000 0.503 94 c N 2.628 121.292 118.600 0.106 0.000 2.281 94 c HA 0.731 5.303 4.570 0.003 0.000 0.323 94 c C 0.231 174.364 174.090 0.072 0.000 1.270 94 c CA -0.740 55.662 56.329 0.122 0.000 1.559 94 c CB -0.061 42.509 42.510 0.101 0.000 2.239 94 c HN 0.792 nan 8.230 nan 0.000 0.488 95 V N 2.930 122.888 119.914 0.073 0.000 2.398 95 V HA 0.509 4.631 4.120 0.003 0.000 0.286 95 V C -0.310 175.801 176.094 0.029 0.000 1.026 95 V CA -0.360 61.960 62.300 0.033 0.000 0.868 95 V CB 1.225 33.056 31.823 0.013 0.000 0.982 95 V HN 0.768 nan 8.190 nan 0.000 0.443 96 Q N 2.829 122.638 119.800 0.015 0.000 2.394 96 Q HA 0.156 4.498 4.340 0.003 0.000 0.248 96 Q C 1.040 177.046 176.000 0.010 0.000 0.992 96 Q CA 0.158 55.969 55.803 0.014 0.000 0.888 96 Q CB 1.331 30.073 28.738 0.006 0.000 1.257 96 Q HN 0.995 nan 8.270 nan 0.000 0.462 97 Q N 0.598 120.406 119.800 0.013 0.000 2.124 97 Q HA -0.154 4.188 4.340 0.003 0.000 0.202 97 Q C -0.277 175.726 176.000 0.004 0.000 0.977 97 Q CA 1.264 57.074 55.803 0.011 0.000 0.850 97 Q CB 0.564 29.311 28.738 0.015 0.000 0.901 97 Q HN 0.404 nan 8.270 nan 0.000 0.429 98 Q N 0.319 120.120 119.800 0.001 0.000 2.413 98 Q HA 0.261 4.603 4.340 0.003 0.000 0.276 98 Q C -1.519 174.468 176.000 -0.021 0.000 1.099 98 Q CA -0.349 55.449 55.803 -0.008 0.000 0.814 98 Q CB 1.994 30.731 28.738 -0.002 0.000 1.379 98 Q HN 0.240 nan 8.270 nan 0.000 0.436 99 E N 0.453 120.631 120.200 -0.035 0.000 2.354 99 E HA 0.225 4.576 4.350 0.003 0.000 0.269 99 E C -0.765 175.786 176.600 -0.082 0.000 1.036 99 E CA -0.057 56.312 56.400 -0.052 0.000 0.876 99 E CB 0.835 30.503 29.700 -0.054 0.000 1.009 99 E HN 0.329 nan 8.360 nan 0.000 0.416 100 T N 4.681 119.184 114.554 -0.084 0.000 2.817 100 T HA 0.337 4.689 4.350 0.003 0.000 0.293 100 T C 0.051 174.640 174.700 -0.185 0.000 0.964 100 T CA -0.231 61.796 62.100 -0.122 0.000 1.085 100 T CB 0.223 69.049 68.868 -0.071 0.000 0.921 100 T HN 0.329 nan 8.240 nan 0.000 0.502 101 I N 2.482 122.842 120.570 -0.351 0.000 2.354 101 I HA 0.370 4.542 4.170 0.003 0.000 0.292 101 I C 0.254 176.169 176.117 -0.336 0.000 0.989 101 I CA -0.468 60.578 61.300 -0.424 0.000 1.188 101 I CB 1.633 39.174 38.000 -0.765 0.000 1.342 101 I HN 0.504 nan 8.210 nan 0.000 0.457 102 S N 3.449 119.072 115.700 -0.130 0.000 2.513 102 S HA 0.707 5.179 4.470 0.003 0.000 0.299 102 S C -0.693 173.933 174.600 0.044 0.000 1.087 102 S CA -0.626 57.569 58.200 -0.008 0.000 1.012 102 S CB 1.974 65.173 63.200 -0.002 0.000 1.044 102 S HN 0.607 nan 8.310 nan 0.000 0.485 103 S N 1.929 117.690 115.700 0.103 0.000 2.541 103 S HA 0.565 5.037 4.470 0.003 0.000 0.271 103 S C -1.312 173.338 174.600 0.082 0.000 1.133 103 S CA -0.688 57.569 58.200 0.095 0.000 0.876 103 S CB 0.981 64.267 63.200 0.143 0.000 1.105 103 S HN 0.526 nan 8.310 nan 0.000 0.470 104 I N 2.950 123.548 120.570 0.048 0.000 2.362 104 I HA 0.468 4.639 4.170 0.003 0.000 0.289 104 I C -1.135 175.007 176.117 0.042 0.000 0.994 104 I CA -0.537 60.785 61.300 0.035 0.000 1.158 104 I CB 1.042 38.996 38.000 -0.077 0.000 1.315 104 I HN 0.497 nan 8.210 nan 0.000 0.451 105 I N 5.887 126.509 120.570 0.085 0.000 2.410 105 I HA 0.331 4.502 4.170 0.003 0.000 0.286 105 I C 0.130 176.317 176.117 0.117 0.000 1.009 105 I CA -0.139 61.214 61.300 0.087 0.000 1.111 105 I CB 1.460 39.513 38.000 0.088 0.000 1.262 105 I HN 0.464 nan 8.210 nan 0.000 0.443 106 c N 3.851 122.512 118.600 0.102 0.000 2.657 106 c HA 0.157 4.729 4.570 0.003 0.000 0.404 106 c C 1.066 175.210 174.090 0.090 0.000 1.291 106 c CA -0.579 55.811 56.329 0.101 0.000 2.218 106 c CB -0.171 42.447 42.510 0.181 0.000 2.687 106 c HN 0.783 nan 8.230 nan 0.000 0.634 107 E N 0.445 120.597 120.200 -0.080 0.000 2.529 107 E HA 0.291 4.642 4.350 0.003 0.000 0.259 107 E C 1.247 177.963 176.600 0.193 0.000 0.966 107 E CA 1.120 57.540 56.400 0.033 0.000 0.937 107 E CB -0.029 29.561 29.700 -0.183 0.000 0.923 107 E HN 1.031 nan 8.360 nan 0.000 0.468 108 G N 3.018 111.922 108.800 0.173 0.000 2.254 108 G HA2 -0.239 3.723 3.960 0.003 0.000 0.225 108 G HA3 -0.239 3.723 3.960 0.003 0.000 0.225 108 G C 0.253 175.223 174.900 0.116 0.000 1.003 108 G CA 0.145 45.339 45.100 0.155 0.000 0.622 108 G HN 0.590 nan 8.290 nan 0.000 0.507 109 S N 0.862 116.633 115.700 0.118 0.000 2.707 109 S HA 0.624 5.095 4.470 0.003 0.000 0.276 109 S C -0.665 173.980 174.600 0.075 0.000 1.179 109 S CA -0.490 57.764 58.200 0.090 0.000 0.992 109 S CB 1.259 64.514 63.200 0.093 0.000 1.030 109 S HN 0.330 nan 8.310 nan 0.000 0.554 110 D N 1.515 121.950 120.400 0.057 0.000 2.256 110 D HA 0.377 5.019 4.640 0.003 0.000 0.246 110 D C -0.262 176.066 176.300 0.048 0.000 1.042 110 D CA -0.262 53.765 54.000 0.045 0.000 0.841 110 D CB 1.648 42.463 40.800 0.025 0.000 1.223 110 D HN 0.490 nan 8.370 nan 0.000 0.470 111 S N 1.453 117.184 115.700 0.052 0.000 2.601 111 S HA 0.319 4.791 4.470 0.003 0.000 0.271 111 S C 0.013 174.623 174.600 0.018 0.000 1.305 111 S CA -0.736 57.491 58.200 0.045 0.000 1.022 111 S CB 1.893 65.128 63.200 0.057 0.000 0.940 111 S HN 0.484 nan 8.310 nan 0.000 0.525 112 Q N 1.551 121.358 119.800 0.012 0.000 3.255 112 Q HA 0.342 4.684 4.340 0.003 0.000 0.231 112 Q C -1.881 174.110 176.000 -0.015 0.000 0.935 112 Q CA -0.503 55.298 55.803 -0.004 0.000 0.714 112 Q CB 0.363 29.108 28.738 0.013 0.000 1.345 112 Q HN 0.689 nan 8.270 nan 0.000 0.463 113 L N 2.767 123.932 121.223 -0.096 0.000 2.397 113 L HA 0.458 4.800 4.340 0.003 0.000 0.271 113 L C -0.419 176.393 176.870 -0.097 0.000 1.148 113 L CA 0.475 55.186 54.840 -0.215 0.000 0.825 113 L CB 0.783 42.454 42.059 -0.646 0.000 1.117 113 L HN 0.509 nan 8.230 nan 0.000 0.456 114 L N 2.118 123.376 121.223 0.057 0.000 2.445 114 L HA 0.561 4.903 4.340 0.003 0.000 0.262 114 L C -1.337 175.642 176.870 0.182 0.000 0.974 114 L CA -0.384 54.512 54.840 0.094 0.000 0.822 114 L CB 2.423 44.529 42.059 0.079 0.000 1.339 114 L HN 0.542 nan 8.230 nan 0.000 0.409 115 c N 0.621 119.291 118.600 0.118 0.000 2.346 115 c HA 0.258 4.830 4.570 0.003 0.000 0.326 115 c C 0.774 174.902 174.090 0.064 0.000 1.224 115 c CA -0.887 55.510 56.329 0.112 0.000 1.408 115 c CB 0.928 43.506 42.510 0.114 0.000 2.089 115 c HN 0.941 nan 8.230 nan 0.000 0.456 116 D N 1.445 121.876 120.400 0.052 0.000 2.347 116 D HA -0.031 4.610 4.640 0.003 0.000 0.215 116 D C 0.542 176.858 176.300 0.028 0.000 0.976 116 D CA 0.540 54.561 54.000 0.034 0.000 0.884 116 D CB 0.187 41.003 40.800 0.028 0.000 0.915 116 D HN 0.770 nan 8.370 nan 0.000 0.526 117 R N -1.882 118.636 120.500 0.031 0.000 2.668 117 R HA 0.593 4.935 4.340 0.003 0.000 0.272 117 R C 0.369 176.688 176.300 0.033 0.000 1.019 117 R CA -0.608 55.508 56.100 0.026 0.000 0.894 117 R CB 1.239 31.551 30.300 0.019 0.000 1.228 117 R HN 0.037 nan 8.270 nan 0.000 0.460 118 G N 1.142 109.959 108.800 0.028 0.000 2.698 118 G HA2 -0.224 3.738 3.960 0.003 0.000 0.233 118 G HA3 -0.224 3.738 3.960 0.003 0.000 0.233 118 G C -0.940 173.984 174.900 0.039 0.000 1.352 118 G CA 0.155 45.275 45.100 0.032 0.000 0.879 118 G HN 1.119 nan 8.290 nan 0.000 0.567 119 E N -1.375 118.851 120.200 0.045 0.000 2.343 119 E HA 0.683 5.035 4.350 0.003 0.000 0.270 119 E C -0.203 176.438 176.600 0.069 0.000 0.895 119 E CA -1.332 55.096 56.400 0.046 0.000 0.767 119 E CB 1.772 31.490 29.700 0.029 0.000 1.248 119 E HN 0.658 nan 8.360 nan 0.000 0.440 120 I N 1.477 122.085 120.570 0.063 0.000 2.648 120 I HA 0.125 4.297 4.170 0.003 0.000 0.284 120 I C 0.469 176.632 176.117 0.075 0.000 1.153 120 I CA 0.262 61.614 61.300 0.087 0.000 1.426 120 I CB 0.321 38.303 38.000 -0.030 0.000 1.381 120 I HN 0.448 nan 8.210 nan 0.000 0.571 121 R N 6.675 127.249 120.500 0.124 0.000 2.500 121 R HA 0.384 4.726 4.340 0.003 0.000 0.299 121 R C -1.004 175.373 176.300 0.129 0.000 1.038 121 R CA -0.787 55.368 56.100 0.092 0.000 0.903 121 R CB 0.849 31.192 30.300 0.072 0.000 1.177 121 R HN 0.453 nan 8.270 nan 0.000 0.455 122 I N 4.503 125.129 120.570 0.094 0.000 2.618 122 I HA -0.057 4.115 4.170 0.003 0.000 0.284 122 I C 1.150 177.324 176.117 0.095 0.000 1.146 122 I CA 0.516 61.881 61.300 0.108 0.000 1.425 122 I CB 1.259 39.298 38.000 0.064 0.000 1.383 122 I HN 0.739 nan 8.210 nan 0.000 0.562 123 Q N 6.222 126.086 119.800 0.108 0.000 2.274 123 Q HA 0.150 4.492 4.340 0.003 0.000 0.198 123 Q C 0.409 176.444 176.000 0.058 0.000 0.955 123 Q CA 0.882 56.727 55.803 0.071 0.000 0.859 123 Q CB 0.459 29.233 28.738 0.060 0.000 0.956 123 Q HN 0.741 nan 8.270 nan 0.000 0.516 124 R N -1.467 119.073 120.500 0.066 0.000 2.692 124 R HA 0.811 5.153 4.340 0.003 0.000 0.269 124 R C -1.669 174.662 176.300 0.052 0.000 1.030 124 R CA -0.634 55.495 56.100 0.049 0.000 0.882 124 R CB 1.281 31.603 30.300 0.035 0.000 1.250 124 R HN -0.002 nan 8.270 nan 0.000 0.465 125 A N 1.194 124.034 122.820 0.032 0.000 2.604 125 A HA 0.648 4.970 4.320 0.003 0.000 0.295 125 A C -1.858 175.711 177.584 -0.025 0.000 1.067 125 A CA -0.770 51.274 52.037 0.012 0.000 0.683 125 A CB 2.336 21.347 19.000 0.018 0.000 1.281 125 A HN 0.807 nan 8.150 nan 0.000 0.407 126 N N -0.352 118.309 118.700 -0.065 0.000 2.336 126 N HA 0.515 5.257 4.740 0.003 0.000 0.290 126 N C -1.987 173.412 175.510 -0.185 0.000 1.058 126 N CA -0.252 52.733 53.050 -0.108 0.000 0.865 126 N CB 1.405 39.830 38.487 -0.102 0.000 1.581 126 N HN 0.682 nan 8.380 nan 0.000 0.480 127 Y N 3.435 123.504 120.300 -0.386 0.000 2.342 127 Y HA 0.746 5.296 4.550 0.001 0.000 0.338 127 Y C 0.479 176.160 175.900 -0.365 0.000 0.965 127 Y CA 0.443 58.245 58.100 -0.496 0.000 1.159 127 Y CB 0.561 38.587 38.460 -0.724 0.000 1.157 127 Y HN 0.758 nan 8.280 nan 0.000 0.486 128 G N 5.034 113.290 108.800 -0.907 0.000 2.553 128 G HA2 0.195 4.157 3.960 0.003 0.000 0.106 128 G HA3 0.195 4.157 3.960 0.003 0.000 0.106 128 G C -1.621 172.742 174.900 -0.895 0.000 1.126 128 G CA -0.846 43.777 45.100 -0.795 0.000 1.075 128 G HN 0.680 nan 8.290 nan 0.000 0.472 129 R N 0.169 120.298 120.500 -0.619 0.000 2.523 129 R HA 0.606 4.947 4.340 0.003 0.000 0.278 129 R C -0.251 175.925 176.300 -0.206 0.000 1.150 129 R CA -0.548 55.231 56.100 -0.535 0.000 0.987 129 R CB 1.136 31.262 30.300 -0.291 0.000 1.232 129 R HN 0.526 nan 8.270 nan 0.000 0.424 130 R N 1.830 122.298 120.500 -0.055 0.000 2.509 130 R HA 0.193 4.535 4.340 0.003 0.000 0.297 130 R C -0.565 175.799 176.300 0.106 0.000 0.951 130 R CA -0.099 56.017 56.100 0.026 0.000 1.103 130 R CB 1.143 31.453 30.300 0.016 0.000 1.283 130 R HN 0.456 nan 8.270 nan 0.000 0.534 131 Q N -1.253 118.664 119.800 0.195 0.000 2.359 131 Q HA 0.207 4.549 4.340 0.003 0.000 0.274 131 Q C -0.111 175.994 176.000 0.175 0.000 1.074 131 Q CA -0.571 55.331 55.803 0.165 0.000 0.810 131 Q CB 1.755 30.568 28.738 0.124 0.000 1.342 131 Q HN 0.004 nan 8.270 nan 0.000 0.427 132 H N 1.628 120.742 119.070 0.074 0.000 2.363 132 H HA -0.030 4.528 4.556 0.003 0.000 0.301 132 H C -0.210 175.155 175.328 0.062 0.000 1.074 132 H CA 1.649 57.739 56.048 0.071 0.000 1.354 132 H CB 0.754 30.546 29.762 0.050 0.000 1.397 132 H HN 0.635 nan 8.280 nan 0.000 0.516 133 D N 0.692 121.194 120.400 0.169 0.000 2.340 133 D HA 0.066 4.708 4.640 0.003 0.000 0.220 133 D C 0.230 176.517 176.300 -0.022 0.000 1.039 133 D CA 0.023 54.081 54.000 0.097 0.000 0.866 133 D CB 0.615 41.486 40.800 0.119 0.000 0.913 133 D HN 0.051 nan 8.370 nan 0.000 0.523 134 V N 0.769 120.626 119.914 -0.096 0.000 2.546 134 V HA 0.052 4.174 4.120 0.003 0.000 0.284 134 V C 0.879 176.811 176.094 -0.271 0.000 1.050 134 V CA -0.773 61.351 62.300 -0.292 0.000 0.981 134 V CB 1.240 32.681 31.823 -0.637 0.000 0.990 134 V HN 0.329 nan 8.190 nan 0.000 0.474 135 c N 4.202 122.687 118.600 -0.192 0.000 3.727 135 c HA -0.129 4.442 4.570 0.003 0.000 0.293 135 c C 1.511 175.696 174.090 0.158 0.000 1.339 135 c CA 0.926 57.266 56.329 0.018 0.000 2.150 135 c CB -2.525 40.003 42.510 0.031 0.000 1.383 135 c HN 1.155 nan 8.230 nan 0.000 0.614 136 S N -1.408 114.324 115.700 0.053 0.000 2.666 136 S HA 0.297 4.768 4.470 0.003 0.000 0.239 136 S C 0.297 174.891 174.600 -0.010 0.000 1.031 136 S CA -0.032 58.181 58.200 0.020 0.000 1.015 136 S CB -0.087 63.091 63.200 -0.037 0.000 0.981 136 S HN 1.009 nan 8.310 nan 0.000 0.547 137 I N 0.252 120.817 120.570 -0.009 0.000 2.598 137 I HA 0.633 4.805 4.170 0.003 0.000 0.284 137 I C 1.152 177.227 176.117 -0.069 0.000 1.140 137 I CA 0.611 61.895 61.300 -0.026 0.000 1.420 137 I CB -0.191 37.801 38.000 -0.013 0.000 1.387 137 I HN 0.323 nan 8.210 nan 0.000 0.553 138 G N 4.675 113.443 108.800 -0.053 0.000 2.179 138 G HA2 -0.231 3.731 3.960 0.003 0.000 0.257 138 G HA3 -0.231 3.731 3.960 0.003 0.000 0.257 138 G C 0.161 174.998 174.900 -0.104 0.000 1.010 138 G CA -0.225 44.834 45.100 -0.068 0.000 0.736 138 G HN 0.743 nan 8.290 nan 0.000 0.513 139 R N 0.239 120.679 120.500 -0.101 0.000 2.514 139 R HA 0.488 4.830 4.340 0.003 0.000 0.301 139 R C -2.176 174.096 176.300 -0.046 0.000 0.962 139 R CA -1.943 54.086 56.100 -0.119 0.000 0.882 139 R CB 1.331 31.536 30.300 -0.158 0.000 1.143 139 R HN 0.195 nan 8.270 nan 0.000 0.452 140 P HA 0.036 nan 4.420 nan 0.000 0.272 140 P C 0.470 177.752 177.300 -0.031 0.000 1.223 140 P CA -0.125 62.959 63.100 -0.027 0.000 0.784 140 P CB 0.427 32.075 31.700 -0.088 0.000 0.923 141 H N 0.748 119.841 119.070 0.038 0.000 2.426 141 H HA -0.199 4.358 4.556 0.003 0.000 0.298 141 H C 1.450 176.814 175.328 0.061 0.000 1.107 141 H CA 1.707 57.801 56.048 0.076 0.000 1.298 141 H CB -0.701 29.115 29.762 0.090 0.000 1.377 141 H HN 0.408 nan 8.280 nan 0.000 0.519 142 Q N 0.511 119.985 119.800 -0.544 0.000 2.170 142 Q HA -0.166 4.175 4.340 0.003 0.000 0.203 142 Q C 1.972 177.908 176.000 -0.106 0.000 0.976 142 Q CA 1.574 57.192 55.803 -0.309 0.000 0.858 142 Q CB -0.125 28.400 28.738 -0.355 0.000 0.907 142 Q HN 0.741 nan 8.270 nan 0.000 0.433 143 Q N -0.099 119.651 119.800 -0.083 0.000 2.444 143 Q HA 0.065 4.407 4.340 0.003 0.000 0.206 143 Q C 1.299 177.306 176.000 0.011 0.000 0.948 143 Q CA 0.417 56.213 55.803 -0.012 0.000 0.946 143 Q CB 0.413 29.159 28.738 0.013 0.000 1.027 143 Q HN 0.377 nan 8.270 nan 0.000 0.513 144 L N -0.221 120.993 121.223 -0.014 0.000 2.858 144 L HA 0.110 4.452 4.340 0.003 0.000 0.251 144 L C 1.838 178.718 176.870 0.016 0.000 1.149 144 L CA 0.006 54.799 54.840 -0.078 0.000 0.955 144 L CB 0.148 42.018 42.059 -0.315 0.000 1.289 144 L HN 0.099 nan 8.230 nan 0.000 0.542 145 K N -0.381 120.073 120.400 0.090 0.000 2.155 145 K HA -0.091 4.231 4.320 0.003 0.000 0.203 145 K C 0.937 177.592 176.600 0.091 0.000 1.052 145 K CA 0.734 57.108 56.287 0.145 0.000 0.948 145 K CB -0.213 32.370 32.500 0.138 0.000 0.728 145 K HN 0.044 nan 8.250 nan 0.000 0.448 146 N N 2.548 121.271 118.700 0.039 0.000 2.402 146 N HA -0.019 4.723 4.740 0.003 0.000 0.259 146 N C -0.386 175.124 175.510 0.001 0.000 1.167 146 N CA 0.238 53.294 53.050 0.010 0.000 0.949 146 N CB 1.024 39.499 38.487 -0.021 0.000 1.212 146 N HN 0.340 nan 8.380 nan 0.000 0.493 147 T N -0.346 114.222 114.554 0.024 0.000 3.176 147 T HA 0.182 4.533 4.350 0.003 0.000 0.263 147 T C 0.510 175.209 174.700 -0.002 0.000 1.021 147 T CA -0.426 61.691 62.100 0.027 0.000 0.905 147 T CB -0.506 68.408 68.868 0.077 0.000 1.057 147 T HN 0.547 nan 8.240 nan 0.000 0.558 148 N N 0.245 118.930 118.700 -0.025 0.000 2.622 148 N HA 0.189 4.931 4.740 0.003 0.000 0.304 148 N C -1.033 174.441 175.510 -0.061 0.000 1.844 148 N CA -0.494 52.536 53.050 -0.034 0.000 0.886 148 N CB 0.564 39.041 38.487 -0.017 0.000 1.366 148 N HN 0.357 nan 8.380 nan 0.000 0.491 149 c N 2.391 120.930 118.600 -0.102 0.000 2.246 149 c HA 0.555 5.127 4.570 0.003 0.000 0.329 149 c C -0.244 173.747 174.090 -0.164 0.000 1.221 149 c CA -0.319 55.929 56.329 -0.136 0.000 1.697 149 c CB -1.373 41.027 42.510 -0.183 0.000 2.312 149 c HN 0.360 nan 8.230 nan 0.000 0.509 150 L N 5.550 126.704 121.223 -0.115 0.000 2.354 150 L HA 0.553 4.895 4.340 0.003 0.000 0.269 150 L C 0.044 176.874 176.870 -0.068 0.000 1.005 150 L CA -0.214 54.567 54.840 -0.098 0.000 0.819 150 L CB 2.161 44.184 42.059 -0.060 0.000 1.311 150 L HN 0.520 nan 8.230 nan 0.000 0.423 151 S N 0.759 116.428 115.700 -0.053 0.000 2.718 151 S HA 0.219 4.690 4.470 0.003 0.000 0.294 151 S C 0.514 175.122 174.600 0.012 0.000 1.157 151 S CA -0.605 57.597 58.200 0.003 0.000 1.121 151 S CB 1.561 64.795 63.200 0.056 0.000 1.015 151 S HN 0.635 nan 8.310 nan 0.000 0.479 152 Q N 1.387 121.196 119.800 0.015 0.000 2.234 152 Q HA -0.131 4.211 4.340 0.003 0.000 0.206 152 Q C 1.780 177.799 176.000 0.033 0.000 0.980 152 Q CA 1.576 57.390 55.803 0.018 0.000 0.869 152 Q CB -0.151 28.596 28.738 0.015 0.000 0.912 152 Q HN 0.794 nan 8.270 nan 0.000 0.436 153 S N -1.061 114.670 115.700 0.051 0.000 2.593 153 S HA 0.034 4.505 4.470 0.003 0.000 0.217 153 S C 1.634 176.295 174.600 0.102 0.000 0.966 153 S CA 0.361 58.601 58.200 0.067 0.000 0.914 153 S CB 0.102 63.343 63.200 0.068 0.000 0.776 153 S HN 0.166 nan 8.310 nan 0.000 0.523 154 T N 2.674 117.289 114.554 0.103 0.000 2.746 154 T HA -0.104 4.247 4.350 0.003 0.000 0.267 154 T C 1.873 176.640 174.700 0.111 0.000 1.039 154 T CA 2.040 64.217 62.100 0.129 0.000 1.142 154 T CB -0.925 67.935 68.868 -0.014 0.000 0.866 154 T HN 0.543 nan 8.240 nan 0.000 0.444 155 T N 2.370 116.963 114.554 0.065 0.000 2.708 155 T HA -0.143 4.209 4.350 0.003 0.000 0.266 155 T C 2.522 177.259 174.700 0.062 0.000 1.037 155 T CA 1.746 63.881 62.100 0.058 0.000 1.146 155 T CB -0.514 68.379 68.868 0.041 0.000 0.865 155 T HN 0.639 nan 8.240 nan 0.000 0.435 156 S N 1.566 117.300 115.700 0.057 0.000 2.383 156 S HA -0.035 4.437 4.470 0.003 0.000 0.227 156 S C 1.934 176.562 174.600 0.046 0.000 1.026 156 S CA 0.755 58.981 58.200 0.044 0.000 0.981 156 S CB -0.315 62.905 63.200 0.034 0.000 0.818 156 S HN 0.454 nan 8.310 nan 0.000 0.472 157 K N 0.376 120.819 120.400 0.073 0.000 2.057 157 K HA 0.072 4.394 4.320 0.003 0.000 0.207 157 K C 2.272 178.907 176.600 0.059 0.000 1.049 157 K CA 1.448 57.770 56.287 0.059 0.000 0.931 157 K CB -0.259 32.301 32.500 0.100 0.000 0.714 157 K HN 0.327 nan 8.250 nan 0.000 0.440 158 M N 0.192 119.863 119.600 0.118 0.000 2.200 158 M HA -0.040 4.442 4.480 0.003 0.000 0.265 158 M C 2.383 178.702 176.300 0.032 0.000 1.066 158 M CA 1.183 56.538 55.300 0.090 0.000 1.127 158 M CB -0.888 31.777 32.600 0.110 0.000 1.379 158 M HN 0.149 nan 8.290 nan 0.000 0.420 159 A N -0.002 122.838 122.820 0.034 0.000 1.877 159 A HA -0.197 4.124 4.320 0.003 0.000 0.216 159 A C 2.143 179.730 177.584 0.005 0.000 1.186 159 A CA 1.913 53.962 52.037 0.020 0.000 0.620 159 A CB -0.775 18.241 19.000 0.026 0.000 0.822 159 A HN 0.572 nan 8.150 nan 0.000 0.443 160 E N -0.395 119.806 120.200 0.003 0.000 2.077 160 E HA -0.219 4.132 4.350 0.003 0.000 0.193 160 E C 2.233 178.820 176.600 -0.022 0.000 0.989 160 E CA 1.255 57.649 56.400 -0.010 0.000 0.800 160 E CB -0.058 29.633 29.700 -0.014 0.000 0.746 160 E HN 0.606 nan 8.360 nan 0.000 0.452 161 R N -0.960 119.523 120.500 -0.028 0.000 2.100 161 R HA 0.033 4.374 4.340 0.003 0.000 0.220 161 R C 2.205 178.481 176.300 -0.040 0.000 1.091 161 R CA 1.287 57.362 56.100 -0.042 0.000 0.986 161 R CB 0.122 30.387 30.300 -0.058 0.000 0.888 161 R HN 0.277 nan 8.270 nan 0.000 0.444 162 c N -0.279 118.299 118.600 -0.037 0.000 2.964 162 c HA 0.197 4.768 4.570 0.003 0.000 0.358 162 c C 0.024 174.091 174.090 -0.039 0.000 1.289 162 c CA -0.818 55.479 56.329 -0.053 0.000 1.856 162 c CB -0.127 42.328 42.510 -0.091 0.000 2.488 162 c HN 0.309 nan 8.230 nan 0.000 0.604 163 D N 1.006 121.395 120.400 -0.018 0.000 2.533 163 D HA 0.378 5.019 4.640 0.003 0.000 0.236 163 D C 1.275 177.574 176.300 -0.002 0.000 1.137 163 D CA 2.087 56.085 54.000 -0.002 0.000 0.867 163 D CB 0.111 40.916 40.800 0.009 0.000 1.170 163 D HN 0.571 nan 8.370 nan 0.000 0.474 164 G N 1.939 110.743 108.800 0.006 0.000 2.199 164 G HA2 -0.301 3.660 3.960 0.003 0.000 0.254 164 G HA3 -0.301 3.660 3.960 0.003 0.000 0.254 164 G C 0.460 175.362 174.900 0.002 0.000 0.982 164 G CA 0.198 45.302 45.100 0.007 0.000 0.632 164 G HN 0.504 nan 8.290 nan 0.000 0.529 165 K N -0.302 120.093 120.400 -0.007 0.000 2.090 165 K HA 0.596 4.918 4.320 0.003 0.000 0.250 165 K C 1.316 177.914 176.600 -0.004 0.000 1.004 165 K CA -0.763 55.516 56.287 -0.012 0.000 0.919 165 K CB 0.841 33.323 32.500 -0.029 0.000 1.045 165 K HN 0.105 nan 8.250 nan 0.000 0.471 166 R N 0.454 120.953 120.500 -0.001 0.000 2.189 166 R HA 0.004 4.346 4.340 0.003 0.000 0.203 166 R C 0.389 176.690 176.300 0.002 0.000 1.012 166 R CA 0.556 56.663 56.100 0.011 0.000 1.015 166 R CB 0.526 30.835 30.300 0.014 0.000 0.938 166 R HN 0.525 nan 8.270 nan 0.000 0.472 167 Q N 0.673 120.465 119.800 -0.015 0.000 2.305 167 Q HA 0.308 4.650 4.340 0.003 0.000 0.271 167 Q C -1.762 174.212 176.000 -0.044 0.000 1.046 167 Q CA -0.711 55.077 55.803 -0.025 0.000 0.798 167 Q CB 2.189 30.920 28.738 -0.011 0.000 1.286 167 Q HN 0.276 nan 8.270 nan 0.000 0.435 168 c N 3.667 122.226 118.600 -0.069 0.000 2.481 168 c HA 0.768 5.339 4.570 0.003 0.000 0.324 168 c C -0.748 173.306 174.090 -0.061 0.000 1.170 168 c CA -0.762 55.525 56.329 -0.070 0.000 1.361 168 c CB -0.047 42.408 42.510 -0.091 0.000 1.977 168 c HN 0.861 nan 8.230 nan 0.000 0.459 169 I N 4.182 124.726 120.570 -0.043 0.000 2.362 169 I HA 0.591 4.763 4.170 0.003 0.000 0.289 169 I C -0.559 175.537 176.117 -0.034 0.000 0.994 169 I CA -0.435 60.847 61.300 -0.029 0.000 1.158 169 I CB 1.821 39.808 38.000 -0.022 0.000 1.315 169 I HN 0.573 nan 8.210 nan 0.000 0.451 170 V N 6.425 126.328 119.914 -0.018 0.000 2.525 170 V HA 0.256 4.377 4.120 0.003 0.000 0.299 170 V C 0.020 176.114 176.094 -0.001 0.000 1.034 170 V CA -0.983 61.301 62.300 -0.028 0.000 0.863 170 V CB 1.899 33.727 31.823 0.008 0.000 0.999 170 V HN 0.635 nan 8.190 nan 0.000 0.423 171 K N 3.393 123.763 120.400 -0.050 0.000 2.416 171 K HA 0.288 4.610 4.320 0.003 0.000 0.283 171 K C -0.398 176.210 176.600 0.014 0.000 1.037 171 K CA -0.238 56.034 56.287 -0.024 0.000 0.995 171 K CB 0.906 33.372 32.500 -0.056 0.000 0.938 171 K HN 0.521 nan 8.250 nan 0.000 0.475 172 V N 5.494 125.468 119.914 0.100 0.000 2.276 172 V HA 0.074 4.196 4.120 0.003 0.000 0.249 172 V C -0.228 175.914 176.094 0.080 0.000 1.160 172 V CA -0.045 62.360 62.300 0.176 0.000 1.042 172 V CB -0.487 31.437 31.823 0.169 0.000 1.224 172 V HN 0.867 nan 8.190 nan 0.000 0.496 173 S N 2.143 117.826 115.700 -0.029 0.000 2.607 173 S HA 0.446 4.918 4.470 0.003 0.000 0.273 173 S C 0.510 175.051 174.600 -0.099 0.000 1.148 173 S CA -0.929 57.260 58.200 -0.018 0.000 0.833 173 S CB 1.567 64.763 63.200 -0.008 0.000 1.130 173 S HN 0.268 nan 8.310 nan 0.000 0.470 174 N N 1.841 120.573 118.700 0.054 0.000 2.223 174 N HA -0.110 4.631 4.740 0.003 0.000 0.185 174 N C 1.977 177.479 175.510 -0.012 0.000 1.016 174 N CA 1.722 54.825 53.050 0.088 0.000 0.863 174 N CB -0.752 37.814 38.487 0.132 0.000 0.983 174 N HN 0.825 nan 8.380 nan 0.000 0.429 175 S N -0.222 115.448 115.700 -0.050 0.000 2.399 175 S HA -0.057 4.415 4.470 0.003 0.000 0.231 175 S C 2.075 176.579 174.600 -0.159 0.000 1.022 175 S CA 0.978 59.130 58.200 -0.079 0.000 0.983 175 S CB -0.548 62.612 63.200 -0.068 0.000 0.803 175 S HN 0.063 nan 8.310 nan 0.000 0.480 176 V N -0.163 119.581 119.914 -0.282 0.000 2.426 176 V HA 0.186 4.308 4.120 0.003 0.000 0.242 176 V C 1.718 177.453 176.094 -0.598 0.000 1.036 176 V CA 1.193 63.180 62.300 -0.522 0.000 1.044 176 V CB -0.668 30.663 31.823 -0.821 0.000 0.688 176 V HN 0.502 nan 8.190 nan 0.000 0.462 177 F N 0.312 120.108 119.950 -0.257 0.000 2.721 177 F HA 0.596 5.123 4.527 0.000 0.000 0.301 177 F C 1.336 177.114 175.800 -0.037 0.000 1.096 177 F CA 0.415 58.292 58.000 -0.204 0.000 1.308 177 F CB -0.123 38.604 39.000 -0.456 0.000 1.086 177 F HN 0.264 nan 8.300 nan 0.000 0.587 178 G N 0.733 109.603 108.800 0.116 0.000 2.756 178 G HA2 -0.163 3.798 3.960 0.003 0.000 0.678 178 G HA3 -0.163 3.798 3.960 0.003 0.000 0.678 178 G C -1.398 173.639 174.900 0.228 0.000 1.349 178 G CA -0.651 44.527 45.100 0.130 0.000 0.847 178 G HN 0.139 nan 8.290 nan 0.000 0.548 179 D N 0.773 121.269 120.400 0.159 0.000 2.464 179 D HA 0.516 5.158 4.640 0.003 0.000 0.243 179 D C -0.310 176.032 176.300 0.069 0.000 1.104 179 D CA -1.678 52.412 54.000 0.150 0.000 0.883 179 D CB 1.290 42.151 40.800 0.102 0.000 1.050 179 D HN 0.147 nan 8.370 nan 0.000 0.524 180 P HA 0.020 nan 4.420 nan 0.000 0.226 180 P C 0.234 177.505 177.300 -0.049 0.000 1.153 180 P CA 0.212 63.302 63.100 -0.016 0.000 0.777 180 P CB -0.087 31.578 31.700 -0.058 0.000 0.794 181 c N -2.235 116.326 118.600 -0.066 0.000 3.309 181 c HA 0.457 5.029 4.570 0.003 0.000 0.335 181 c C -0.192 173.872 174.090 -0.044 0.000 1.018 181 c CA -1.386 54.905 56.329 -0.063 0.000 1.326 181 c CB -0.571 41.881 42.510 -0.095 0.000 1.752 181 c HN -0.141 nan 8.230 nan 0.000 0.567 182 V N 3.517 123.422 119.914 -0.015 0.000 2.557 182 V HA 0.455 4.577 4.120 0.003 0.000 0.301 182 V C 1.637 177.729 176.094 -0.004 0.000 1.026 182 V CA 2.545 64.845 62.300 0.000 0.000 1.137 182 V CB 0.364 32.192 31.823 0.008 0.000 0.917 182 V HN 1.823 nan 8.190 nan 0.000 0.484 183 G N 3.853 112.657 108.800 0.006 0.000 2.195 183 G HA2 -0.222 3.740 3.960 0.003 0.000 0.246 183 G HA3 -0.222 3.740 3.960 0.003 0.000 0.246 183 G C 0.303 175.206 174.900 0.005 0.000 0.984 183 G CA 0.096 45.199 45.100 0.005 0.000 0.633 183 G HN 0.752 nan 8.290 nan 0.000 0.525 184 T N 0.631 115.180 114.554 -0.008 0.000 2.795 184 T HA 0.479 4.830 4.350 0.003 0.000 0.282 184 T C -0.385 174.321 174.700 0.011 0.000 0.980 184 T CA -0.319 61.773 62.100 -0.014 0.000 1.012 184 T CB 1.506 70.334 68.868 -0.068 0.000 0.936 184 T HN 0.336 nan 8.240 nan 0.000 0.457 185 Y N 3.850 124.113 120.300 -0.063 0.000 2.436 185 Y HA 0.312 4.864 4.550 0.004 0.000 0.336 185 Y C 0.519 176.382 175.900 -0.063 0.000 1.049 185 Y CA 0.066 58.143 58.100 -0.039 0.000 1.294 185 Y CB 0.272 38.725 38.460 -0.012 0.000 1.179 185 Y HN 0.534 nan 8.280 nan 0.000 0.520 186 K N 5.178 125.209 120.400 -0.616 0.000 2.288 186 K HA 0.516 4.837 4.320 0.003 0.000 0.234 186 K C -1.709 174.561 176.600 -0.550 0.000 1.037 186 K CA -0.877 55.013 56.287 -0.662 0.000 0.914 186 K CB 1.700 33.649 32.500 -0.919 0.000 1.197 186 K HN 0.656 nan 8.250 nan 0.000 0.471 187 Y N -1.899 118.136 120.300 -0.442 0.000 2.624 187 Y HA 0.520 5.073 4.550 0.005 0.000 0.334 187 Y C -1.675 174.160 175.900 -0.109 0.000 1.155 187 Y CA -1.549 56.424 58.100 -0.212 0.000 1.046 187 Y CB 0.590 38.948 38.460 -0.169 0.000 1.316 187 Y HN 0.297 nan 8.280 nan 0.000 0.457 188 L N 2.995 124.315 121.223 0.161 0.000 2.275 188 L HA 0.536 4.877 4.340 0.003 0.000 0.288 188 L C -1.003 175.944 176.870 0.128 0.000 1.046 188 L CA -0.007 54.853 54.840 0.033 0.000 0.805 188 L CB 0.886 42.918 42.059 -0.045 0.000 1.193 188 L HN 0.766 nan 8.230 nan 0.000 0.426 189 D N 4.394 124.844 120.400 0.084 0.000 2.441 189 D HA 0.367 5.008 4.640 0.003 0.000 0.231 189 D C -1.437 174.901 176.300 0.064 0.000 1.073 189 D CA -0.049 54.025 54.000 0.124 0.000 0.850 189 D CB 1.495 42.388 40.800 0.155 0.000 1.062 189 D HN 0.375 nan 8.370 nan 0.000 0.524 190 V N 2.735 122.702 119.914 0.090 0.000 2.656 190 V HA 0.875 4.997 4.120 0.003 0.000 0.307 190 V C -1.159 175.038 176.094 0.173 0.000 1.051 190 V CA -0.491 61.876 62.300 0.112 0.000 0.893 190 V CB 1.555 33.441 31.823 0.106 0.000 0.999 190 V HN 0.705 nan 8.190 nan 0.000 0.426 191 A N 6.190 129.109 122.820 0.165 0.000 2.355 191 A HA 0.997 5.319 4.320 0.003 0.000 0.317 191 A C -1.328 176.397 177.584 0.234 0.000 1.094 191 A CA -0.445 51.676 52.037 0.141 0.000 0.764 191 A CB 1.380 20.413 19.000 0.056 0.000 1.230 191 A HN 1.677 nan 8.150 nan 0.000 0.448 192 Y N -0.857 119.453 120.300 0.017 0.000 2.670 192 Y HA 0.824 5.375 4.550 0.003 0.000 0.334 192 Y C -0.208 175.700 175.900 0.014 0.000 1.185 192 Y CA -0.599 57.511 58.100 0.017 0.000 1.053 192 Y CB 0.804 39.276 38.460 0.020 0.000 1.298 192 Y HN 0.795 nan 8.280 nan 0.000 0.459 193 T N -1.738 112.885 114.554 0.115 0.000 2.930 193 T HA 0.622 4.973 4.350 0.003 0.000 0.290 193 T C -1.269 173.502 174.700 0.118 0.000 1.052 193 T CA -0.793 61.319 62.100 0.020 0.000 1.017 193 T CB 1.355 70.236 68.868 0.022 0.000 1.137 193 T HN 0.880 nan 8.240 nan 0.000 0.511 194 c N 2.738 121.373 118.600 0.058 0.000 2.250 194 c HA 0.534 5.106 4.570 0.003 0.000 0.319 194 c C 0.134 174.253 174.090 0.048 0.000 1.124 194 c CA -0.794 55.584 56.329 0.082 0.000 1.527 194 c CB -1.352 41.201 42.510 0.071 0.000 2.001 194 c HN 0.846 nan 8.230 nan 0.000 0.435 195 D N 0.000 120.431 120.400 0.052 0.000 6.856 195 D HA 0.000 4.642 4.640 0.003 0.000 0.175 195 D CA 0.000 54.022 54.000 0.036 0.000 0.868 195 D CB 0.000 40.822 40.800 0.037 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683